tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C33H38ClFN6O3 — CID 155322498

IUPACtert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CN3CCN(c4cccc(NCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C33H38ClFN6O3/c1-33(2,3)44-32(42)22-8-10-27-28(17-22)41(20-25-11-16-43-25)31(37-27)21-39-12-14-40(15-13-39)30-6-4-5-29(38-30)36-19-23-7-9-24(34)18-26(23)35/h4-10,17-18,25H,11-16,19-21H2,1-3H3,(H,36,38)
InChIKeyOMOJBUIGBZXHKK-UHFFFAOYSA-N
MW621.16 g/mol
LogP5.90
Rot. Bonds9

About tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 155322498) has the molecular formula C33H38ClFN6O3 and a molecular weight of 621.16 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID155322498
Molecular FormulaC33H38ClFN6O3
Molecular Weight621.16 g/mol
Exact Mass620.27
IUPAC Nametert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(CN3CCN(c4cccc(NCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C33H38ClFN6O3/c1-33(2,3)44-32(42)22-8-10-27-28(17-22)41(20-25-11-16-43-25)31(37-27)21-39-12-14-40(15-13-39)30-6-4-5-29(38-30)36-19-23-7-9-24(34)18-26(23)35/h4-10,17-18,25H,11-16,19-21H2,1-3H3,(H,36,38)
InChIKeyOMOJBUIGBZXHKK-UHFFFAOYSA-N
XLogP5.90
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 155322498) is tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(CN3CCN(c4cccc(NCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is OMOJBUIGBZXHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O3/c1-33(2,3)44-32(42)22-8-10-27-28(17-22)41(20-25-11-16-43-25)31(37-27)21-39-12-14-40(15-13-39)30-6-4-5-29(38-30)36-19-23-7-9-24(34)18-26(23)35/h4-10,17-18,25H,11-16,19-21H2,1-3H3,(H,36,38).
What are the key properties of tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?
tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 621.16 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 155322498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).